6533b7d5fe1ef96bd1263c14
RESEARCH PRODUCT
From correlation-consistent to polarization-consistent basis sets estimation of NMR spin–spin coupling constant in the B3LYP Kohn–Sham basis set limit
Teobald Kupkasubject
PhysicsCoupling constantComputational chemistryGeneral Physics and AstronomyKohn–Sham equationsMoleculePhysical and Theoretical ChemistryAtomic physicsPolarization (waves)Spin coupling constantBasis setStandard deviationdescription
Abstract Based on B3LYP spin–spin coupling constants (SSCC) of several molecules calculated with cc-pV x Z, cc-pCV x Z, cc-pCV x Z-sd and cc-pCV x Z-sd+ t basis sets, a reasonably fit, using the two-parameter formula, to the Kohn–Sham complete basis set limit (CBS) is shown. Improvement in the CBS values going from cc-pV x Z to the most elaborated cc-pCV x Z-sd+ t basis set family is observed: standard deviation for all data drops from 33.7 to 23.1, and from 6.0 to 4.8 Hz after excluding problematic 1 J (F,H) and 1 J (F,C). Calculation of water’s 1 J (OH) using B3LYP/cc-pCV x Z and B3LYP/pcJ- n significantly improved the FC term convergence.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-08-01 | Chemical Physics Letters |